Receptor
PDB id Resolution Class Description Source Keywords
1QFM 1.4 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE FROM PORCINE MUSCLE SUS SCROFA PROLYL OLIGOPEPTIDASE AMNESIA ALPHA/BETA-HYDROLASE BETA-PHYDROLASE
Ref.: PROLYL OLIGOPEPTIDASE: AN UNUSUAL BETA-PROPELLER DO REGULATES PROTEOLYSIS. CELL(CAMBRIDGE,MASS.) V. 94 161 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:790;
A:791;
A:792;
A:793;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SGL A:781;
A:782;
Valid;
Valid;
none;
none;
submit data
124.159 C3 H8 O3 S C([C@...
SGM A:783;
A:784;
Invalid;
Invalid;
none;
none;
submit data
108.159 C3 H8 O2 S C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EQ9 2.47 Å EC: 3.4.21.26 PROLYL OLIGOPEPTIDASE COMPLEXED WITH R-PRO-(DECARBOXY-PRO)-T INHIBITORS SUS SCROFA PROTEASE-INHIBITOR COMPLEX HYDROLASE PROTEASE SERINE PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: PROLYL OLIGOPEPTIDASE INHIBITION BY N-ACYL-PRO-PYRROLIDINE-TYPE MOLECULES J.MED.CHEM. V. 51 7514 2008
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
2 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
3 1O6G - GLY SIN PRO n/a n/a
4 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
5 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
6 1UOP - GLY PHE GLU PRO n/a n/a
7 1O6F - GLY SIN PRO n/a n/a
8 1UOQ - GLU PHE SER PRO n/a n/a
9 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
10 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
11 1H2Z - GLY SIN PRO n/a n/a
12 1QFM - SGL C3 H8 O3 S C([C@H](CS....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
2 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
3 1O6G - GLY SIN PRO n/a n/a
4 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
5 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
6 1UOP - GLY PHE GLU PRO n/a n/a
7 1O6F - GLY SIN PRO n/a n/a
8 1UOQ - GLU PHE SER PRO n/a n/a
9 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
10 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
11 1H2Z - GLY SIN PRO n/a n/a
12 1QFM - SGL C3 H8 O3 S C([C@H](CS....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
3 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
4 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
5 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
6 1O6G - GLY SIN PRO n/a n/a
7 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
8 3EQ9 ic50 = 41 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
9 1UOP - GLY PHE GLU PRO n/a n/a
10 1O6F - GLY SIN PRO n/a n/a
11 1UOQ - GLU PHE SER PRO n/a n/a
12 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
13 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
14 1H2Z - GLY SIN PRO n/a n/a
15 1QFM - SGL C3 H8 O3 S C([C@H](CS....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SGL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SGL 1 1
2 GOL 0.4375 0.703704
Similar Ligands (3D)
Ligand no: 1; Ligand: SGL; Similar ligands found: 422
No: Ligand Similarity coefficient
1 1SP 0.9928
2 FW5 0.9721
3 PUT 0.9642
4 CYS 0.9635
5 DAB 0.9569
6 HSE 0.9558
7 ABA 0.9553
8 NVA 0.9529
9 GXV 0.9528
10 HCS 0.9512
11 PE9 0.9488
12 HDA 0.9447
13 BU4 0.9434
14 COM 0.9430
15 BMD 0.9427
16 3GR 0.9426
17 23W 0.9425
18 ABU 0.9424
19 ASP 0.9421
20 BXO 0.9418
21 CSS 0.9411
22 IHG 0.9389
23 BUB 0.9386
24 CHT 0.9384
25 8X3 0.9383
26 DSS 0.9383
27 4HA 0.9383
28 ORN 0.9383
29 C2N 0.9370
30 DCL 0.9358
31 TAU 0.9358
32 1KA 0.9357
33 DSN 0.9355
34 ITU 0.9346
35 AML 0.9343
36 3BB 0.9342
37 BUA 0.9341
38 MTG 0.9339
39 MRY 0.9335
40 DTL 0.9333
41 CEJ 0.9332
42 EGD 0.9331
43 BAL 0.9327
44 OHG 0.9325
45 ETX 0.9322
46 CXL 0.9316
47 YIV 0.9312
48 O8Y 0.9310
49 AOA 0.9309
50 9X7 0.9307
51 2HE 0.9307
52 HIU 0.9306
53 HSM 0.9306
54 MEU 0.9306
55 MET 0.9302
56 SAR 0.9298
57 SER 0.9296
58 EFS 0.9291
59 P7I 0.9287
60 HVQ 0.9278
61 BVC 0.9278
62 2CO 0.9273
63 A3B 0.9273
64 ETM 0.9272
65 LER 0.9270
66 D2P 0.9270
67 SLP 0.9269
68 CYH 0.9266
69 KG7 0.9265
70 3PY 0.9263
71 9SB 0.9260
72 MLI 0.9258
73 ISU 0.9249
74 2RA 0.9247
75 XAP 0.9245
76 CRS 0.9244
77 SSN 0.9236
78 MB3 0.9236
79 A2Q 0.9235
80 OXL 0.9233
81 DTT 0.9228
82 2HA 0.9228
83 URA 0.9227
84 HAI 0.9222
85 MZW 0.9220
86 HE2 0.9216
87 LEU 0.9208
88 2KT 0.9207
89 THR 0.9203
90 DE2 0.9190
91 NBN 0.9183
92 PRI 0.9182
93 03W 0.9178
94 DGY 0.9177
95 OAA 0.9174
96 ASN 0.9173
97 7CL 0.9171
98 4SD 0.9171
99 ATQ 0.9169
100 IPH 0.9169
101 IDH 0.9168
102 POA 0.9165
103 THE 0.9163
104 HP6 0.9162
105 26D 0.9160
106 IVA 0.9160
107 NVI 0.9160
108 2IM 0.9159
109 IXW 0.9157
110 LMR 0.9157
111 HGQ 0.9157
112 MZ0 0.9153
113 OPE 0.9152
114 MLA 0.9152
115 A8C 0.9150
116 IPU 0.9150
117 MLT 0.9146
118 LEA 0.9144
119 SYN 0.9142
120 BML 0.9137
121 DTU 0.9134
122 XPO 0.9130
123 BP9 0.9129
124 2EZ 0.9128
125 CRN 0.9128
126 B24 0.9126
127 MTD 0.9118
128 9YL 0.9117
129 HUI 0.9116
130 1DU 0.9115
131 69O 0.9114
132 VAL 0.9114
133 3ZQ 0.9112
134 DBB 0.9111
135 1BP 0.9109
136 C5J 0.9108
137 MSF 0.9104
138 284 0.9103
139 AMC 0.9096
140 3HL 0.9095
141 BVG 0.9094
142 24T 0.9093
143 SIN 0.9092
144 GAG 0.9091
145 7VD 0.9090
146 MPD 0.9090
147 ABN 0.9090
148 PYR 0.9087
149 LAC 0.9086
150 DMG 0.9085
151 DXX 0.9084
152 BTL 0.9083
153 APY 0.9081
154 40O 0.9078
155 PYJ 0.9077
156 2EH 0.9076
157 DUC 0.9075
158 COI 0.9073
159 FPI 0.9066
160 ILE 0.9063
161 7WG 0.9061
162 HZP 0.9061
163 NLE 0.9054
164 C2A 0.9053
165 R3W 0.9052
166 OKG 0.9049
167 5BR 0.9047
168 FCN 0.9046
169 FUM 0.9045
170 VKC 0.9040
171 49F 0.9040
172 O7U 0.9038
173 3CL 0.9037
174 266 0.9037
175 FJO 0.9034
176 HBX 0.9033
177 E60 0.9030
178 VX 0.9029
179 DZZ 0.9028
180 S0H 0.9027
181 51F 0.9020
182 PRO 0.9020
183 AAE 0.9019
184 HBA 0.9019
185 3OH 0.9016
186 VAH 0.9016
187 SMB 0.9015
188 9CL 0.9014
189 39J 0.9013
190 3HR 0.9013
191 HBS 0.9013
192 PY7 0.9009
193 PPI 0.9007
194 A20 0.9005
195 1DH 0.9004
196 DAV 0.9004
197 GLY 0.9004
198 PAE 0.9003
199 L60 0.9003
200 285 0.8998
201 PCA 0.8998
202 MMU 0.8996
203 H3M 0.8996
204 HPY 0.8996
205 GLY ALA 0.8992
206 4CH 0.8990
207 25T 0.8986
208 P2D 0.8986
209 BAE 0.8984
210 PEA 0.8983
211 MSE 0.8982
212 DCY 0.8981
213 98J 0.8978
214 HV2 0.8978
215 TZE 0.8975
216 2PC 0.8975
217 KIV 0.8968
218 TZC 0.8964
219 CP 0.8962
220 PG0 0.8962
221 PG3 0.8962
222 XRG 0.8961
223 MAE 0.8959
224 FAH 0.8958
225 278 0.8953
226 MLM 0.8949
227 R2B 0.8946
228 40E 0.8945
229 4VP 0.8945
230 F3V 0.8939
231 4H2 0.8937
232 1MR 0.8936
233 TAR 0.8932
234 RSO 0.8931
235 HX2 0.8925
236 4MV 0.8924
237 5AC 0.8923
238 URF 0.8923
239 DPF 0.8923
240 R1X 0.8922
241 HY1 0.8922
242 13D 0.8922
243 CIZ 0.8920
244 NMG 0.8918
245 PGA 0.8918
246 4JU 0.8917
247 BBU 0.8913
248 TP5 0.8913
249 HTX 0.8910
250 C21 0.8909
251 RCO 0.8909
252 PYF 0.8909
253 KMT 0.8907
254 SAT 0.8906
255 NAK 0.8906
256 2MH 0.8904
257 TB6 0.8904
258 OXD 0.8903
259 M3T 0.8901
260 280 0.8898
261 PEL 0.8897
262 16D 0.8894
263 ITN 0.8894
264 URP 0.8892
265 9A7 0.8892
266 93B 0.8892
267 CXF 0.8891
268 IOM 0.8890
269 UYA 0.8888
270 TEO 0.8888
271 PYC 0.8885
272 FOA 0.8883
273 3CH 0.8881
274 3SS 0.8880
275 UGC 0.8880
276 273 0.8879
277 FAN 0.8874
278 GBD 0.8872
279 WBU 0.8871
280 BXA 0.8871
281 DAS 0.8871
282 TZZ 0.8869
283 BVF 0.8868
284 9A4 0.8868
285 TFB 0.8866
286 CIG 0.8863
287 6NA 0.8861
288 PXO 0.8859
289 ODV 0.8858
290 282 0.8857
291 JZ5 0.8854
292 TZL 0.8854
293 2RH 0.8852
294 271 0.8848
295 H95 0.8845
296 B3R 0.8843
297 1CB 0.8839
298 RP7 0.8838
299 EDG 0.8834
300 HEW 0.8832
301 BEZ 0.8829
302 JZ7 0.8828
303 ALO 0.8827
304 OXQ 0.8827
305 CP2 0.8827
306 GLU 0.8827
307 LLQ 0.8824
308 LG5 0.8821
309 CRD 0.8821
310 BHH 0.8820
311 PZA 0.8816
312 OK7 0.8814
313 SHF 0.8811
314 1AB 0.8809
315 PBC 0.8809
316 HY3 0.8809
317 286 0.8809
318 BAM 0.8806
319 ZBT 0.8804
320 6PC 0.8801
321 LG3 0.8798
322 4JM 0.8793
323 RSF 0.8791
324 PCT 0.8790
325 XLS 0.8789
326 HYN 0.8783
327 BNS 0.8783
328 FBA 0.8781
329 PRS 0.8781
330 4JL 0.8780
331 8GF 0.8777
332 MED 0.8774
333 C2B 0.8770
334 PAH 0.8766
335 FQI 0.8766
336 GXE 0.8765
337 CYT 0.8765
338 GLY GLY 0.8761
339 MPJ 0.8758
340 PXY 0.8757
341 LDU 0.8755
342 MLE 0.8754
343 XYL 0.8753
344 NK 0.8752
345 4JN 0.8752
346 4HS 0.8749
347 DPJ 0.8749
348 RBL 0.8747
349 OCT 0.8747
350 FBJ 0.8745
351 TLA 0.8744
352 HQE 0.8735
353 M6W 0.8729
354 PHB 0.8726
355 IMR 0.8726
356 M58 0.8725
357 MBN 0.8725
358 SS2 0.8723
359 PCR 0.8722
360 IOL 0.8721
361 NXA 0.8719
362 XBT 0.8717
363 QSC 0.8717
364 BHL 0.8717
365 25R 0.8716
366 CEE 0.8715
367 SS1 0.8708
368 2DR 0.8707
369 LG4 0.8700
370 HIO 0.8700
371 AKG 0.8699
372 MRZ 0.8698
373 GUA 0.8696
374 HYP 0.8692
375 HHQ 0.8691
376 SHO 0.8689
377 HHN 0.8685
378 TTO 0.8679
379 DGL 0.8677
380 UY7 0.8676
381 HYA 0.8673
382 YHO 0.8667
383 EHM 0.8664
384 DA1 0.8664
385 YCP 0.8657
386 8CL 0.8657
387 PIH 0.8655
388 PLQ 0.8654
389 FPN 0.8652
390 JZ1 0.8648
391 ATO 0.8645
392 2AP 0.8642
393 HGW 0.8640
394 DYA 0.8639
395 AHR 0.8639
396 DTI 0.8635
397 3AP 0.8631
398 WOT 0.8628
399 H8N 0.8627
400 3MT 0.8621
401 AMT 0.8616
402 AG2 0.8615
403 4AP 0.8610
404 PYZ 0.8610
405 X1S 0.8608
406 9PO 0.8594
407 MEV 0.8592
408 HRZ 0.8592
409 HVK 0.8591
410 54D 0.8583
411 T2C 0.8581
412 3OL 0.8575
413 ROR 0.8574
414 ES3 0.8567
415 13P 0.8554
416 SPA 0.8544
417 IT2 0.8540
418 4MZ 0.8539
419 2HG 0.8539
420 GLL 0.8527
421 JAB 0.8526
422 LGA 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EQ9; Ligand: X97; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3eq9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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